(E)-3-[1-[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]triazol-4-yl]-N-hydroxyprop-2-enamide

C20H17N5O3 — CID 135985866

IUPAC(E)-3-[1-[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]triazol-4-yl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1cn(C(Cc2ccccc2)c2nc3ccccc3o2)nn1)NO
InChIInChI=1S/C20H17N5O3/c26-19(23-27)11-10-15-13-25(24-22-15)17(12-14-6-2-1-3-7-14)20-21-16-8-4-5-9-18(16)28-20/h1-11,13,17,27H,12H2,(H,23,26)/b11-10+
InChIKeyRULRLQIJCMIWBP-ZHACJKMWSA-N
MW375.39 g/mol
LogP2.77
Rot. Bonds6

About (E)-3-[1-[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]triazol-4-yl]-N-hydroxyprop-2-enamide

(E)-3-[1-[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]triazol-4-yl]-N-hydroxyprop-2-enamide (PubChem CID 135985866) has the molecular formula C20H17N5O3 and a molecular weight of 375.39 g/mol. Its IUPAC name is (E)-3-[1-[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]triazol-4-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]triazol-4-yl]-N-hydroxyprop-2-enamide
PubChem CID135985866
Molecular FormulaC20H17N5O3
Molecular Weight375.39 g/mol
Exact Mass375.13
IUPAC Name(E)-3-[1-[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]triazol-4-yl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1cn(C(Cc2ccccc2)c2nc3ccccc3o2)nn1)NO
InChIInChI=1S/C20H17N5O3/c26-19(23-27)11-10-15-13-25(24-22-15)17(12-14-6-2-1-3-7-14)20-21-16-8-4-5-9-18(16)28-20/h1-11,13,17,27H,12H2,(H,23,26)/b11-10+
InChIKeyRULRLQIJCMIWBP-ZHACJKMWSA-N
XLogP2.77
TPSA106.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-((R)-3-((S)-2-(benzo[d]oxazol-2-yl)pyrrolidin-1-yl)-2-benzyl-3-oxopropyl)-N-hydroxyformamide
CID 44570572
N-[(1-ethylpyrazol-4-yl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide
CID 24791739
2-(2-fluorobenzyl)-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-6-carboxamide
CID 24794129
5-[4-[1-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl]triazol-4-yl]phenyl]-1,3-oxazole
CID 72191068
(E)-3-[1-(1,3-benzoxazol-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide
CID 135985827
(E)-3-[1-[1-(1,3-benzoxazol-2-yl)-2-methylpropyl]triazol-4-yl]-N-hydroxyprop-2-enamide
CID 135985856
(E)-3-[1-[1-(1,3-benzoxazol-2-yl)ethyl]triazol-4-yl]-N-hydroxyprop-2-enamide
CID 135985857
4-(1,3-benzoxazol-2-yl)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]butanoic acid
CID 135985864
4-(1,3-benzoxazol-2-yl)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]butanamide
CID 135985865
(E)-3-[1-[1-(1,3-benzoxazol-2-yl)-2-methylbutyl]triazol-4-yl]-N-hydroxyprop-2-enamide
CID 136069550
(E)-3-[1-[1-(1,3-benzoxazol-2-yl)-3-methylbutyl]triazol-4-yl]-N-hydroxyprop-2-enamide
CID 136069551
3-(1,3-benzoxazol-2-yl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]propanoic acid
CID 136069552

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]triazol-4-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[1-[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]triazol-4-yl]-N-hydroxyprop-2-enamide (CID 135985866) is (E)-3-[1-[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]triazol-4-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[1-[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]triazol-4-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[1-[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]triazol-4-yl]-N-hydroxyprop-2-enamide is O=C(/C=C/c1cn(C(Cc2ccccc2)c2nc3ccccc3o2)nn1)NO.
What is the InChIKey of (E)-3-[1-[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]triazol-4-yl]-N-hydroxyprop-2-enamide?
The InChIKey is RULRLQIJCMIWBP-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H17N5O3/c26-19(23-27)11-10-15-13-25(24-22-15)17(12-14-6-2-1-3-7-14)20-21-16-8-4-5-9-18(16)28-20/h1-11,13,17,27H,12H2,(H,23,26)/b11-10+.
What are the key properties of (E)-3-[1-[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]triazol-4-yl]-N-hydroxyprop-2-enamide?
(E)-3-[1-[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]triazol-4-yl]-N-hydroxyprop-2-enamide has a molecular weight of 375.39 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]triazol-4-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 135985866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).